(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

C18H21F6NO2 — CID 600603

IUPAC(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,25,26)
InChIKeyBLNBUHGNZHQDHU-UHFFFAOYSA-N
MW397.36 g/mol
LogP6.10
Rot. Bonds4

About (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate

(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (PubChem CID 600603) has the molecular formula C18H21F6NO2 and a molecular weight of 397.36 g/mol. Its IUPAC name is (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.

Molecular Properties

Compound Name(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
PubChem CID600603
Molecular FormulaC18H21F6NO2
Molecular Weight397.36 g/mol
Exact Mass397.15
IUPAC Name(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate
SMILESCCC(NC(=O)Oc1ccc(C2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18H21F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,25,26)
InChIKeyBLNBUHGNZHQDHU-UHFFFAOYSA-N
XLogP6.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.36
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The IUPAC name of (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate (CID 600603) is (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate.
What is the SMILES notation for (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The canonical SMILES for (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is CCC(NC(=O)Oc1ccc(C2CCCCC2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
The InChIKey is BLNBUHGNZHQDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO2/c1-2-16(17(19,20)21,18(22,23)24)25-15(26)27-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,2-7H2,1H3,(H,25,26).
What are the key properties of (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate?
(4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate has a molecular weight of 397.36 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylphenyl) N-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]carbamate is sourced from PubChem (CID 600603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).